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MMsINC code: MMs01710087

Type: Ionized
Formula: C₂₄H₂₉N₄O₂+

SMILES:

O(C)c1cc(ccc1)-c1nn(cc1C(=O)N1CC[NH+](CC1)CC)Cc1ccccc1

InChI:

InChI=1/C24H28N4O2/c1-3-26-12-14-27(15-13-26)24(29)22-18-28(17-19-8-5-4-6-9-19)25-23(22)20-10-7-11-21(16-20)30-2/h4-11,16,18H,3,12-15,17H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.949 kcal/mol

Physical Properties
Molecular Weight: 405.522 g/mol	logS: -4.31808	SlogP: 2.234	Reactive groups: 0

Topological Properties
Globularity: 0.157764	Sterimol/B1: 2.26613	Sterimol/B2: 3.9857	Sterimol/B3: 4.99287
Sterimol/B4: 11.4781	Sterimol/L: 16.9299

Surface and Volume Properties
Accessible surface: 717.931	Positive charged surface: 511.446	Negative charged surface: 206.485	Volume: 417.625
Hydrophobic surface: 603.207	Hydrophilic surface: 114.724

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs01710086
ENAMINE-ZINC06881692